5-[(2,5-dimethylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylic acid

Systemtic Name: 5-[(2,5-dimethylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylic acid Openeye Name: 5-[(2,5-dimethylphenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylic acid CAS Name: 5-[(2,5-dimethylphenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid IUPAC Name: 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid Traditional Name: 5-(2,5-dimethylbenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxylic acid Formula: C23H19NO3S MolecularWeight: 389.46686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN2C3=C(C=CC(=C3)C(=O)O)SC4=CC=CC=C4C2=O

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C3=C(C=CC(=C3)C(=O)O)SC4=CC=CC=C4C2=O

InChI

InChI=1S/C23H19NO3S/c1-14-7-8-15(2)17(11-14)13-24-19-12-16(23(26)27)9-10-21(19)28-20-6-4-3-5-18(20)22(24)25/h3-12H,13H2,1-2H3,(H,26,27)